4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C17H13BrN4O — CID 3106949

IUPAC4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C17H13BrN4O/c18-15-6-7-16(23)13(8-15)11-21-22-17-19-9-14(10-20-17)12-4-2-1-3-5-12/h1-11,23H,(H,19,20,22)
InChIKeyNJQDSAXXNJUAOZ-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.06
Rot. Bonds4

About 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 3106949) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID3106949
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C17H13BrN4O/c18-15-6-7-16(23)13(8-15)11-21-22-17-19-9-14(10-20-17)12-4-2-1-3-5-12/h1-11,23H,(H,19,20,22)
InChIKeyNJQDSAXXNJUAOZ-UHFFFAOYSA-N
XLogP4.06
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 3106949) is 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1C=NNc1ncc(-c2ccccc2)cn1.
What is the InChIKey of 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is NJQDSAXXNJUAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c18-15-6-7-16(23)13(8-15)11-21-22-17-19-9-14(10-20-17)12-4-2-1-3-5-12/h1-11,23H,(H,19,20,22).
What are the key properties of 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 369.22 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3106949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).